1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione

C22H25N2O4+ — CID 9319325

IUPAC1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione
SMILESCCOc1cc2c(cc1OCC)C[NH+](CN1C(=O)C(=O)c3ccccc31)CC2
InChIInChI=1S/C22H24N2O4/c1-3-27-19-11-15-9-10-23(13-16(15)12-20(19)28-4-2)14-24-18-8-6-5-7-17(18)21(25)22(24)26/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3/p+1
InChIKeyJOFKTCLQDLQJTE-UHFFFAOYSA-O
MW381.45 g/mol
LogP1.61
Rot. Bonds6

About 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione

1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione (PubChem CID 9319325) has the molecular formula C22H25N2O4+ and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione
PubChem CID9319325
Molecular FormulaC22H25N2O4+
Molecular Weight381.45 g/mol
Exact Mass381.18
IUPAC Name1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione
SMILESCCOc1cc2c(cc1OCC)C[NH+](CN1C(=O)C(=O)c3ccccc31)CC2
InChIInChI=1S/C22H24N2O4/c1-3-27-19-11-15-9-10-23(13-16(15)12-20(19)28-4-2)14-24-18-8-6-5-7-17(18)21(25)22(24)26/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3/p+1
InChIKeyJOFKTCLQDLQJTE-UHFFFAOYSA-O
XLogP1.61
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione?
The IUPAC name of 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione (CID 9319325) is 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione?
The canonical SMILES for 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione is CCOc1cc2c(cc1OCC)C[NH+](CN1C(=O)C(=O)c3ccccc31)CC2.
What is the InChIKey of 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione?
The InChIKey is JOFKTCLQDLQJTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O4/c1-3-27-19-11-15-9-10-23(13-16(15)12-20(19)28-4-2)14-24-18-8-6-5-7-17(18)21(25)22(24)26/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3/p+1.
What are the key properties of 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione?
1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione has a molecular weight of 381.45 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 9319325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).